Re: [ccp4bb]: Comments on ligands

[Dirk Kostrewa <dirk.kostrewa@psi.ch>]

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On Friday 15 November 2002 17:54, Gerard DVD Kleywegt wrote:
> a model deposited without data (or not at all) one has to take on faith
> (i.e., more religion than science). for a model deposited with data, you
> can go and check the electron density yourself (e.g., using the uppsala
> electron density server, EDS, a pre-release version of which is available
> at
> http://fsrv1.bmc.uu.se/eds).

On Friday 15 November 2002 19:06, Phil Evans wrote:
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>
> On the question of depositing structure factors, this should be
> compulsory (why isn't it?). There is no excuse for not depositing
> them, and the most likely person to want them is you yourself.

Dear Gerard and Phil,

I think that in addition to deposit observed structure factors there is also a 
need to deposit the calculated structure factors _exactly_ as they came out 
of the scaling/refinement for the reported R-factors of the model. The reason 
for this is that if somebody takes the deposited model and the deposited 
observed structure factors and does not apply the proper anisotropic scaling, 
bulk solvent correction and weighting, the difference map will show features 
that are not consistent with the model. For that reason, personally, I still 
hesitate to publish observed structure factors until I can easily deposit the 
calculated structure factors and their phases _along_ with them. In 
principle, agree with both of you that these are data that should be 
published, but I must admit that I shy away from this until I can easily 
publish all the data.

Best regards,

Dirk.

-- 

****************************************
Dirk Kostrewa
Paul Scherrer Institut
Life Sciences, OSRA/007
CH-5232 Villigen PSI, Switzerland
E-mail: dirk.kostrewa@psi.ch
Phone: +41-56-310-4722
Fax: +41-56-310-4556
WWW: http://www.sb.psi.ch
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